ethyl 2-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate

C20H29NO5 — CID 11494280

IUPACethyl 2-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate
SMILESCCOC(=O)COc1ccc2c(c1)C[C@@H](NC(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C20H29NO5/c1-5-24-18(22)13-25-17-10-9-14-7-6-8-16(11-15(14)12-17)21-19(23)26-20(2,3)4/h9-10,12,16H,5-8,11,13H2,1-4H3,(H,21,23)/t16-/m0/s1
InChIKeyLKHFDGLVBIRONU-INIZCTEOSA-N
MW363.45 g/mol
LogP3.40
Rot. Bonds5

About ethyl 2-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate

ethyl 2-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate (PubChem CID 11494280) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is ethyl 2-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate
PubChem CID11494280
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Nameethyl 2-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate
SMILESCCOC(=O)COc1ccc2c(c1)C[C@@H](NC(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C20H29NO5/c1-5-24-18(22)13-25-17-10-9-14-7-6-8-16(11-15(14)12-17)21-19(23)26-20(2,3)4/h9-10,12,16H,5-8,11,13H2,1-4H3,(H,21,23)/t16-/m0/s1
InChIKeyLKHFDGLVBIRONU-INIZCTEOSA-N
XLogP3.40
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 22182086
ethyl 2-[[(7S)-7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 54442037
benzyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 23298487
ethyl 2-[[(6S)-6-[[(1S)-1-phenylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate
CID 11314618
ethyl 2-[[7-(2-hydroxyethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
CID 23191781
tert-butyl N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 22182075
ethyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 19386082
ethyl 2-[[(6S)-6-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;hydrochloride
CID 70131486
ethyl 2-[(7-propan-2-yl-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]acetate
CID 167218753
ethyl 2-[[6-[[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;oxalic acid
CID 67685769
ethyl 2-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;hydrate;hydrochloride
CID 140564576
ethyl 2-[[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl]oxy]acetate
CID 67685575

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate (CID 11494280) is ethyl 2-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate is CCOC(=O)COc1ccc2c(c1)C[C@@H](NC(=O)OC(C)(C)C)CCC2.
What is the InChIKey of ethyl 2-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate?
The InChIKey is LKHFDGLVBIRONU-INIZCTEOSA-N. The full InChI is InChI=1S/C20H29NO5/c1-5-24-18(22)13-25-17-10-9-14-7-6-8-16(11-15(14)12-17)21-19(23)26-20(2,3)4/h9-10,12,16H,5-8,11,13H2,1-4H3,(H,21,23)/t16-/m0/s1.
What are the key properties of ethyl 2-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate?
ethyl 2-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate has a molecular weight of 363.45 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate is sourced from PubChem (CID 11494280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).